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[ASAP] Factorized Electron –Nuclear Dynamics with an Effective Complex Potential
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01019 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 16, 2023 Category: Chemistry Authors: Sophya Garashchuk, Julian Stetzler, and Vitaly Rassolov Source Type: research

[ASAP] Toward Force Fields with Improved Base Stacking Descriptions
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01121 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 16, 2023 Category: Chemistry Authors: Korbinian Liebl and Martin Zacharias Source Type: research

[ASAP] NanoModeler CG: A Tool for Modeling and Engineering Functional Nanoparticles at a Coarse-Grained Resolution
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01029 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 16, 2023 Category: Chemistry Authors: Sebastian Franco-Ulloa, Laura Riccardi, Federico Rimembrana, Edwin Grottin, Mattia Pini, and Marco De Vivo Source Type: research

[ASAP] Quantum Simulations of Fermionic Hamiltonians with Efficient Encoding and Ansatz Schemes
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01119 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 15, 2023 Category: Chemistry Authors: Benchen Huang, Nan Sheng, Marco Govoni, and Giulia Galli Source Type: research

[ASAP] Re-Balancing Replica Exchange with Solute Tempering for Sampling Dynamic Protein Conformations
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01139 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 15, 2023 Category: Chemistry Authors: Yumeng Zhang, Xiaorong Liu, and Jianhan Chen Source Type: research

[ASAP] Orthogonally Constrained Orbital Optimization: Assessing Changes of Optimal Orbitals for Orthogonal Multireference States
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01144 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 15, 2023 Category: Chemistry Authors: Saad Yalouz and Vincent Robert Source Type: research

[ASAP] On the Chemical Potential of Many-Body Perturbation Theory in Extended Systems
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01043 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 15, 2023 Category: Chemistry Authors: Felix Hummel Source Type: research

[ASAP] Eliminating Artificial Boundary Conditions in Time-Dependent Density Functional Theory Using Fourier Contour Deformation
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01013 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 14, 2023 Category: Chemistry Authors: Jason Kaye, Alex Barnett, Leslie Greengard, Umberto De Giovannini, and Angel Rubio Source Type: research

[ASAP] Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c00984 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 14, 2023 Category: Chemistry Authors: Kaycee Low, Michelle L. Coote, and Ekaterina I. Izgorodina Source Type: research

[ASAP] Toward Pair Atomic Density Fitting for Correlation Energies with Benchmark Accuracy
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01201 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 14, 2023 Category: Chemistry Authors: Edoardo Spadetto, Pier Herman Theodoor Philipsen, Arno Fo ̈rster, and Lucas Visscher Source Type: research

[ASAP] Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c00805 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 13, 2023 Category: Chemistry Authors: Tommaso Giovannini, Gioia Marrazzini, Marco Scavino, Henrik Koch, and Chiara Cappelli Source Type: research

[ASAP] All-Electron Plane-Wave Electronic Structure Calculations
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01191 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 9, 2023 Category: Chemistry Authors: Franc ̧ois Gygi Source Type: research

[ASAP] Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic Simulation
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01221 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 9, 2023 Category: Chemistry Authors: Hiroya Nakata, Hirotaka Kitoh-Nishioka, Wakana Sakai, and Cheol Ho Choi Source Type: research

[ASAP] Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c00731 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 9, 2023 Category: Chemistry Authors: Matthew J. Burn and Paul L. A. Popelier Source Type: research

[ASAP] Altered Mechanisms for Acid-Catalyzed RNA Cleavage and Isomerization Reactions Models
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01277 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 8, 2023 Category: Chemistry Authors: Yuqing Xu, Michael E. Harris, Darrin M. York, and Kin-Yiu Wong Source Type: research